# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a_Sp
_audit_block_doi                 10.5517/ccdc.csd.cc2jsv4b
_database_code_depnum_ccdc_archive 'CCDC 2347572'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-zm3t1 2024
loop_
_audit_author_name
_audit_author_address
'Raushan Kumar Jha Saravanan Raju Devendra Parganiha Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22 F3 Fe N O2 S'
_chemical_formula_sum            'C27 H22 F3 Fe N O2 S'
_chemical_formula_weight         537.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5134(15)
_cell_length_b                   9.8740(15)
_cell_length_c                   24.656(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2316.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8242
_cell_measurement_theta_min      4.82
_cell_measurement_theta_max      64.81

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    6.509
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.3714
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_process_details   
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41812
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.824
_diffrn_reflns_theta_max         63.685
_diffrn_reflns_theta_full        63.685
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3728
_reflns_number_gt                3371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1554P)²+16.3155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3728
_refine_ls_number_parameters     321
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2625
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.7428(2) 0.51617(18) 0.61681(8) 0.0225(6) Uani 1 1 d . U . . .
S1 S 0.2875(3) 0.4310(3) 0.54840(14) 0.0270(8) Uani 1 1 d . U . . .
F1 F 0.1234(9) 0.5880(9) 0.4925(4) 0.037(2) Uani 1 1 d . . . . .
F2 F 0.0823(10) 0.3734(11) 0.4817(5) 0.052(3) Uani 1 1 d . . . . .
F3 F 0.2633(9) 0.4686(10) 0.4443(3) 0.045(2) Uani 1 1 d . . . . .
O1 O 0.1939(11) 0.4552(10) 0.5924(4) 0.037(2) Uani 1 1 d . U . . .
O2A O 0.345(2) 0.3009(16) 0.5361(19) 0.030(5) Uani 0.82(12) 1 d . U P A 1
O2B O 0.353(10) 0.308(8) 0.556(7) 0.030(5) Uani 0.18(12) 1 d . U P A 2
N1 N 0.4057(11) 0.5430(11) 0.5474(5) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.6537(13) 0.5882(12) 0.5485(6) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.8026(14) 0.5697(14) 0.5400(6) 0.026(3) Uani 1 1 d . U . . .
H2 H 0.846099 0.512854 0.513772 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8712(16) 0.6540(15) 0.5788(6) 0.029(3) Uani 1 1 d . . . . .
H3 H 0.970134 0.663604 0.582495 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7703(13) 0.7209(13) 0.6107(5) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.789308 0.779890 0.640243 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6318(14) 0.6838(13) 0.5906(5) 0.020(3) Uani 1 1 d . . . . .
C6 C 0.6365(18) 0.4247(16) 0.6772(7) 0.039(4) Uani 1 1 d . . . . .
H6 H 0.550608 0.458093 0.691599 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6504(16) 0.3319(16) 0.6326(7) 0.039(3) Uani 1 1 d . U . . .
H7 H 0.576196 0.290129 0.613007 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7980(16) 0.3148(15) 0.6235(7) 0.037(2) Uani 1 1 d . U . . .
H8 H 0.840049 0.260791 0.596037 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8709(17) 0.3942(15) 0.6634(7) 0.036(2) Uani 1 1 d . U . . .
H9 H 0.970001 0.402099 0.666816 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7718(18) 0.4574(15) 0.6959(6) 0.040(3) Uani 1 1 d . U . . .
H10 H 0.792239 0.513904 0.726135 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5360(13) 0.5251(15) 0.5154(6) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.527499 0.570931 0.479792 0.033 Uiso 1 1 calc R U . . .
H11B H 0.554730 0.427730 0.509064 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3795(13) 0.6819(12) 0.5644(6) 0.020(3) Uani 1 1 d . . . . .
H12A H 0.285647 0.687424 0.581537 0.024 Uiso 1 1 calc R U . . .
H12B H 0.379083 0.741413 0.532055 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4899(14) 0.7322(14) 0.6042(5) 0.024(3) Uani 1 1 d . . . . .
C14 C 0.4560(13) 0.8224(13) 0.6419(6) 0.022(3) Uani 1 1 d . . . . .
C15 C 0.3099(13) 0.8854(13) 0.6445(5) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.2027(15) 0.8220(15) 0.6744(6) 0.029(3) Uani 1 1 d . . . . .
H16 H 0.221014 0.739307 0.692806 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0671(15) 0.8815(18) 0.6770(6) 0.036(4) Uani 1 1 d . . . . .
H17 H -0.007124 0.836882 0.695538 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0446(14) 1.0039(18) 0.6526(6) 0.035(3) Uani 1 1 d . . . . .
H18 H -0.045334 1.044972 0.655929 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1482(16) 1.0710(17) 0.6229(7) 0.041(4) Uani 1 1 d . . . . .
H19 H 0.129416 1.155238 0.605772 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2831(14) 1.0092(14) 0.6191(6) 0.030(3) Uani 1 1 d . . . . .
H20 H 0.355593 1.052526 0.599000 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5557(13) 0.8735(13) 0.6844(5) 0.021(3) Uani 1 1 d . . . . .
C22 C 0.6005(15) 0.7818(15) 0.7250(5) 0.026(3) Uani 1 1 d . . . . .
H22 H 0.566942 0.691176 0.725367 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6964(15) 0.8276(17) 0.7652(6) 0.034(4) Uani 1 1 d . . . . .
H23 H 0.728651 0.767377 0.792575 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7424(15) 0.9600(14) 0.7642(6) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.806960 0.989677 0.791098 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6973(16) 1.0507(16) 0.7253(6) 0.034(3) Uani 1 1 d . . . . .
H25 H 0.730014 1.141656 0.725119 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6011(13) 1.0042(13) 0.6859(5) 0.024(3) Uani 1 1 d . . . . .
H26 H 0.566950 1.066183 0.659589 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1809(14) 0.4684(15) 0.4879(6) 0.030(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.014(17) . ?
Fe1 C1 2.014(14) . ?
Fe1 C4 2.044(13) . ?
Fe1 C2 2.048(14) . ?
Fe1 C10 2.054(14) . ?
Fe1 C3 2.056(15) . ?
Fe1 C7 2.058(16) . ?
Fe1 C9 2.062(15) . ?
Fe1 C8 2.063(14) . ?
Fe1 C5 2.067(13) . ?
S1 O2B 1.38(7) . ?
S1 O1 1.424(11) . ?
S1 O2A 1.430(18) . ?
S1 N1 1.577(11) . ?
S1 C27 1.842(15) . ?
F1 C27 1.307(17) . ?
F2 C27 1.335(17) . ?
F3 C27 1.331(17) . ?
N1 C12 1.455(16) . ?
N1 C11 1.481(17) . ?
C1 C5 1.418(19) . ?
C1 C2 1.444(18) . ?
C1 C11 1.520(18) . ?
C2 C3 1.43(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.455(18) . ?
C4 H4 0.9500 . ?
C5 C13 1.470(18) . ?
C6 C10 1.41(2) . ?
C6 C7 1.44(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.43(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.44(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.328(19) . ?
C14 C21 1.500(19) . ?
C14 C15 1.524(17) . ?
C15 C20 1.397(19) . ?
C15 C16 1.41(2) . ?
C16 C17 1.42(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.361(18) . ?
C21 C22 1.416(19) . ?
C22 C23 1.42(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C1 124.4(6) . . ?
C6 Fe1 C4 124.2(6) . . ?
C1 Fe1 C4 69.1(5) . . ?
C6 Fe1 C2 160.0(6) . . ?
C1 Fe1 C2 41.6(5) . . ?
C4 Fe1 C2 69.0(5) . . ?
C6 Fe1 C10 40.4(7) . . ?
C1 Fe1 C10 161.8(6) . . ?
C4 Fe1 C10 109.4(6) . . ?
C2 Fe1 C10 156.1(6) . . ?
C6 Fe1 C3 158.9(7) . . ?
C1 Fe1 C3 68.6(6) . . ?
C4 Fe1 C3 40.1(6) . . ?
C2 Fe1 C3 40.7(6) . . ?
C10 Fe1 C3 122.7(7) . . ?
C6 Fe1 C7 41.3(7) . . ?
C1 Fe1 C7 106.9(6) . . ?
C4 Fe1 C7 160.6(6) . . ?
C2 Fe1 C7 121.5(6) . . ?
C10 Fe1 C7 68.2(7) . . ?
C3 Fe1 C7 157.8(7) . . ?
C6 Fe1 C9 67.9(6) . . ?
C1 Fe1 C9 156.9(6) . . ?
C4 Fe1 C9 122.9(6) . . ?
C2 Fe1 C9 120.1(6) . . ?
C10 Fe1 C9 39.4(7) . . ?
C3 Fe1 C9 106.8(6) . . ?
C7 Fe1 C9 68.3(6) . . ?
C6 Fe1 C8 68.7(7) . . ?
C1 Fe1 C8 120.9(6) . . ?
C4 Fe1 C8 157.9(6) . . ?
C2 Fe1 C8 104.6(6) . . ?
C10 Fe1 C8 67.5(7) . . ?
C3 Fe1 C8 121.5(6) . . ?
C7 Fe1 C8 40.7(6) . . ?
C9 Fe1 C8 40.7(6) . . ?
C6 Fe1 C5 109.5(6) . . ?
C1 Fe1 C5 40.6(5) . . ?
C4 Fe1 C5 41.5(5) . . ?
C2 Fe1 C5 69.3(5) . . ?
C10 Fe1 C5 126.3(6) . . ?
C3 Fe1 C5 68.3(5) . . ?
C7 Fe1 C5 123.3(6) . . ?
C9 Fe1 C5 160.7(6) . . ?
C8 Fe1 C5 157.9(6) . . ?
O2B S1 O1 109(7) . . ?
O1 S1 O2A 123.5(14) . . ?
O2B S1 N1 108(4) . . ?
O1 S1 N1 109.9(6) . . ?
O2A S1 N1 110.6(9) . . ?
O2B S1 C27 122(6) . . ?
O1 S1 C27 103.8(6) . . ?
O2A S1 C27 103(2) . . ?
N1 S1 C27 103.9(6) . . ?
C12 N1 C11 114.1(11) . . ?
C12 N1 S1 122.3(9) . . ?
C11 N1 S1 121.4(9) . . ?
C5 C1 C2 109.6(12) . . ?
C5 C1 C11 123.9(11) . . ?
C2 C1 C11 126.3(12) . . ?
C5 C1 Fe1 71.7(8) . . ?
C2 C1 Fe1 70.4(8) . . ?
C11 C1 Fe1 128.0(9) . . ?
C3 C2 C1 106.1(13) . . ?
C3 C2 Fe1 69.9(8) . . ?
C1 C2 Fe1 67.9(8) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
Fe1 C2 H2 126.7 . . ?
C4 C3 C2 109.7(13) . . ?
C4 C3 Fe1 69.5(8) . . ?
C2 C3 Fe1 69.4(8) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
Fe1 C3 H3 127.6 . . ?
C3 C4 C5 108.0(12) . . ?
C3 C4 Fe1 70.4(8) . . ?
C5 C4 Fe1 70.1(7) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.1 . . ?
C1 C5 C4 106.4(11) . . ?
C1 C5 C13 121.2(12) . . ?
C4 C5 C13 132.2(12) . . ?
C1 C5 Fe1 67.7(7) . . ?
C4 C5 Fe1 68.4(7) . . ?
C13 C5 Fe1 131.1(10) . . ?
C10 C6 C7 108.3(15) . . ?
C10 C6 Fe1 71.3(10) . . ?
C7 C6 Fe1 70.9(9) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 123.5 . . ?
C8 C7 C6 106.6(15) . . ?
C8 C7 Fe1 69.9(9) . . ?
C6 C7 Fe1 67.7(10) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
Fe1 C7 H7 127.2 . . ?
C7 C8 C9 107.5(15) . . ?
C7 C8 Fe1 69.5(9) . . ?
C9 C8 Fe1 69.6(8) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 108.3(14) . . ?
C10 C9 Fe1 70.0(9) . . ?
C8 C9 Fe1 69.7(8) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 109.2(15) . . ?
C9 C10 Fe1 70.6(9) . . ?
C6 C10 Fe1 68.3(9) . . ?
C9 C10 H10 125.4 . . ?
C6 C10 H10 125.4 . . ?
Fe1 C10 H10 127.3 . . ?
N1 C11 C1 106.3(11) . . ?
N1 C11 H11A 110.5 . . ?
C1 C11 H11A 110.5 . . ?
N1 C11 H11B 110.5 . . ?
C1 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N1 C12 C13 112.0(11) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C5 126.9(13) . . ?
C14 C13 C12 120.3(11) . . ?
C5 C13 C12 112.4(11) . . ?
C13 C14 C21 124.1(12) . . ?
C13 C14 C15 121.7(12) . . ?
C21 C14 C15 114.2(11) . . ?
C20 C15 C16 119.6(12) . . ?
C20 C15 C14 120.3(12) . . ?
C16 C15 C14 120.1(12) . . ?
C15 C16 C17 119.9(13) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.3(14) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 122.6(14) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 118.0(14) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C15 C20 C19 120.6(13) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C26 C21 C22 119.4(12) . . ?
C26 C21 C14 122.7(12) . . ?
C22 C21 C14 117.9(12) . . ?
C21 C22 C23 118.9(13) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.5(13) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 122.0(13) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 117.9(14) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C21 C26 C25 122.3(13) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
F1 C27 F3 108.4(12) . . ?
F1 C27 F2 110.6(11) . . ?
F3 C27 F2 108.8(11) . . ?
F1 C27 S1 109.9(10) . . ?
F3 C27 S1 109.3(9) . . ?
F2 C27 S1 109.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2B S1 N1 C12 -152(7) . . . . ?
O1 S1 N1 C12 -33.2(13) . . . . ?
O2A S1 N1 C12 -173(2) . . . . ?
C27 S1 N1 C12 77.4(12) . . . . ?
O2B S1 N1 C11 46(7) . . . . ?
O1 S1 N1 C11 164.5(10) . . . . ?
O2A S1 N1 C11 25(2) . . . . ?
C27 S1 N1 C11 -85.0(11) . . . . ?
C5 C1 C2 C3 1.4(17) . . . . ?
C11 C1 C2 C3 176.8(12) . . . . ?
Fe1 C1 C2 C3 -59.9(10) . . . . ?
C5 C1 C2 Fe1 61.3(10) . . . . ?
C11 C1 C2 Fe1 -123.3(14) . . . . ?
C1 C2 C3 C4 0.8(16) . . . . ?
Fe1 C2 C3 C4 -57.8(10) . . . . ?
C1 C2 C3 Fe1 58.6(10) . . . . ?
C2 C3 C4 C5 -2.6(15) . . . . ?
Fe1 C3 C4 C5 -60.3(9) . . . . ?
C2 C3 C4 Fe1 57.7(10) . . . . ?
C2 C1 C5 C4 -2.9(16) . . . . ?
C11 C1 C5 C4 -178.5(12) . . . . ?
Fe1 C1 C5 C4 57.6(9) . . . . ?
C2 C1 C5 C13 173.9(12) . . . . ?
C11 C1 C5 C13 -2(2) . . . . ?
Fe1 C1 C5 C13 -125.6(12) . . . . ?
C2 C1 C5 Fe1 -60.5(10) . . . . ?
C11 C1 C5 Fe1 123.9(13) . . . . ?
C3 C4 C5 C1 3.4(14) . . . . ?
Fe1 C4 C5 C1 -57.1(9) . . . . ?
C3 C4 C5 C13 -173.0(15) . . . . ?
Fe1 C4 C5 C13 126.6(15) . . . . ?
C3 C4 C5 Fe1 60.5(9) . . . . ?
C10 C6 C7 C8 -2.6(19) . . . . ?
Fe1 C6 C7 C8 59.3(11) . . . . ?
C10 C6 C7 Fe1 -61.9(11) . . . . ?
C6 C7 C8 C9 1.5(19) . . . . ?
Fe1 C7 C8 C9 59.4(11) . . . . ?
C6 C7 C8 Fe1 -58.0(11) . . . . ?
C7 C8 C9 C10 0.2(18) . . . . ?
Fe1 C8 C9 C10 59.5(10) . . . . ?
C7 C8 C9 Fe1 -59.3(11) . . . . ?
C8 C9 C10 C6 -1.9(17) . . . . ?
Fe1 C9 C10 C6 57.5(10) . . . . ?
C8 C9 C10 Fe1 -59.3(11) . . . . ?
C7 C6 C10 C9 2.8(17) . . . . ?
Fe1 C6 C10 C9 -58.9(10) . . . . ?
C7 C6 C10 Fe1 61.7(11) . . . . ?
C12 N1 C11 C1 52.8(15) . . . . ?
S1 N1 C11 C1 -143.4(10) . . . . ?
C5 C1 C11 N1 -19.8(18) . . . . ?
C2 C1 C11 N1 165.4(13) . . . . ?
Fe1 C1 C11 N1 72.7(14) . . . . ?
C11 N1 C12 C13 -65.8(15) . . . . ?
S1 N1 C12 C13 130.7(11) . . . . ?
C1 C5 C13 C14 -179.0(14) . . . . ?
C4 C5 C13 C14 -3(2) . . . . ?
Fe1 C5 C13 C14 94.5(17) . . . . ?
C1 C5 C13 C12 -7.0(18) . . . . ?
C4 C5 C13 C12 168.9(13) . . . . ?
Fe1 C5 C13 C12 -93.5(14) . . . . ?
N1 C12 C13 C14 -149.0(13) . . . . ?
N1 C12 C13 C5 38.5(15) . . . . ?
C5 C13 C14 C21 -11(2) . . . . ?
C12 C13 C14 C21 177.3(12) . . . . ?
C5 C13 C14 C15 167.3(13) . . . . ?
C12 C13 C14 C15 -4(2) . . . . ?
C13 C14 C15 C20 -94.0(16) . . . . ?
C21 C14 C15 C20 84.7(16) . . . . ?
C13 C14 C15 C16 88.5(17) . . . . ?
C21 C14 C15 C16 -92.8(15) . . . . ?
C20 C15 C16 C17 2(2) . . . . ?
C14 C15 C16 C17 179.6(13) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C16 C15 C20 C19 0(2) . . . . ?
C14 C15 C20 C19 -177.8(13) . . . . ?
C18 C19 C20 C15 0(2) . . . . ?
C13 C14 C21 C26 113.3(16) . . . . ?
C15 C14 C21 C26 -65.4(17) . . . . ?
C13 C14 C21 C22 -68.4(18) . . . . ?
C15 C14 C21 C22 112.9(13) . . . . ?
C26 C21 C22 C23 -2(2) . . . . ?
C14 C21 C22 C23 179.2(12) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C22 C21 C26 C25 3(2) . . . . ?
C14 C21 C26 C25 -178.6(13) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
O2B S1 C27 F1 176(6) . . . . ?
O1 S1 C27 F1 52.0(11) . . . . ?
O2A S1 C27 F1 -178.3(12) . . . . ?
N1 S1 C27 F1 -62.9(10) . . . . ?
O2B S1 C27 F3 -65(6) . . . . ?
O1 S1 C27 F3 170.9(9) . . . . ?
O2A S1 C27 F3 -59.4(13) . . . . ?
N1 S1 C27 F3 56.0(11) . . . . ?
O2B S1 C27 F2 54(6) . . . . ?
O1 S1 C27 F2 -69.8(11) . . . . ?
O2A S1 C27 F2 59.9(13) . . . . ?
N1 S1 C27 F2 175.2(9) . . . . ?

_refine_diff_density_max         1.725
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.176

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3f
_database_code_depnum_ccdc_archive 'CCDC 2402043'
loop_
_audit_author_name
_audit_author_address
'Sangit Kumar Devendra Parganiha'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 F6 Fe2 N2 O4 S2'
_chemical_formula_weight         950.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6500(6)
_cell_length_b                   10.5668(6)
_cell_length_c                   11.6109(8)
_cell_angle_alpha                89.893(2)
_cell_angle_beta                 69.144(2)
_cell_angle_gamma                67.203(2)
_cell_volume                     1007.15(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      29.97

_exptl_crystal_description       Needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64227
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5806
_reflns_number_gt                5217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.5379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5806
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80647(2) 0.25510(2) 0.17537(2) 0.01793(6) Uani 1 1 d . . . . .
S1 S 0.46849(3) 0.70202(3) 0.19240(3) 0.01697(7) Uani 1 1 d . . . . .
F1 F 0.51798(15) 0.92799(10) 0.16190(12) 0.0435(3) Uani 1 1 d . . . . .
F2 F 0.29837(14) 0.94167(11) 0.14480(13) 0.0506(3) Uani 1 1 d . . . . .
F3 F 0.53069(16) 0.82396(12) -0.00328(10) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.40861(12) 0.75022(11) 0.32247(9) 0.0267(2) Uani 1 1 d . . . . .
O2 O 0.38888(12) 0.64187(11) 0.14202(11) 0.0269(2) Uani 1 1 d . . . . .
N1 N 0.65700(12) 0.60526(10) 0.14093(10) 0.01515(18) Uani 1 1 d . . . . .
C1 C 0.93008(14) 0.38002(12) 0.13645(11) 0.0154(2) Uani 1 1 d . . . . .
C2 C 0.85922(14) 0.37741(12) 0.04687(11) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.92311(15) 0.23832(13) -0.01359(12) 0.0178(2) Uani 1 1 d . . . . .
H3 H 0.896(2) 0.2051(18) -0.0760(17) 0.022(4) Uiso 1 1 d . . . . .
C4 C 1.03407(16) 0.15253(13) 0.03815(13) 0.0208(2) Uani 1 1 d . . . . .
H4 H 1.092(2) 0.0553(19) 0.0173(16) 0.021(4) Uiso 1 1 d . . . . .
C5 C 1.03787(16) 0.23816(13) 0.13104(13) 0.0206(2) Uani 1 1 d . . . . .
H5 H 1.098(2) 0.2020(18) 0.1841(17) 0.023(4) Uiso 1 1 d . . . . .
C6 C 0.6111(2) 0.34974(19) 0.33989(15) 0.0382(4) Uani 1 1 d . . . . .
H6 H 0.587(3) 0.438(2) 0.379(2) 0.042(6) Uiso 1 1 d . . . . .
C7 C 0.55897(19) 0.31866(17) 0.24837(17) 0.0331(3) Uani 1 1 d . . . . .
H7 H 0.488(3) 0.384(2) 0.218(2) 0.046(6) Uiso 1 1 d . . . . .
C8 C 0.6387(2) 0.17247(17) 0.20833(15) 0.0295(3) Uani 1 1 d . . . . .
H8 H 0.626(2) 0.123(2) 0.1447(19) 0.032(5) Uiso 1 1 d . . . . .
C9 C 0.7397(2) 0.11309(17) 0.27452(16) 0.0325(3) Uani 1 1 d . . . . .
H9 H 0.810(3) 0.017(2) 0.264(2) 0.037(5) Uiso 1 1 d . . . . .
C10 C 0.7227(3) 0.2230(2) 0.35666(15) 0.0384(4) Uani 1 1 d . . . . .
H10 H 0.785(3) 0.208(3) 0.404(2) 0.055(7) Uiso 1 1 d . . . . .
C11 C 0.73907(15) 0.50502(12) 0.02449(11) 0.0162(2) Uani 1 1 d . . . . .
H11A H 0.7911(19) 0.5443(17) -0.0449(15) 0.015(4) Uiso 1 1 d . . . . .
H11B H 0.663(2) 0.4865(18) 0.0065(17) 0.023(4) Uiso 1 1 d . . . . .
C12 C 0.76702(15) 0.63797(12) 0.18521(12) 0.0165(2) Uani 1 1 d . . . . .
H12A H 0.703(2) 0.7072(19) 0.2527(17) 0.021(4) Uiso 1 1 d . . . . .
H12B H 0.828(2) 0.6718(19) 0.1216(17) 0.024(4) Uiso 1 1 d . . . . .
C13 C 0.88398(14) 0.51041(12) 0.21515(11) 0.0150(2) Uani 1 1 d . . . . .
C14 C 0.94738(15) 0.52599(12) 0.29795(11) 0.0164(2) Uani 1 1 d . . . . .
C15 C 1.08187(18) 0.40809(14) 0.32060(14) 0.0243(3) Uani 1 1 d . . . . .
H15A H 1.035(2) 0.347(2) 0.3654(18) 0.030(5) Uiso 1 1 d . . . . .
H15B H 1.178(2) 0.353(2) 0.2429(19) 0.030(5) Uiso 1 1 d . . . . .
H15C H 1.124(3) 0.447(3) 0.372(2) 0.056(7) Uiso 1 1 d . . . . .
C16 C 0.89277(15) 0.66365(12) 0.37237(11) 0.0164(2) Uani 1 1 d . . . . .
C17 C 1.00573(16) 0.71962(14) 0.36057(13) 0.0213(2) Uani 1 1 d . . . . .
H17 H 1.118(2) 0.6688(19) 0.3004(17) 0.023(4) Uiso 1 1 d . . . . .
C18 C 0.96026(18) 0.84553(15) 0.43162(14) 0.0255(3) Uani 1 1 d . . . . .
H18 H 1.039(2) 0.882(2) 0.4193(18) 0.030(5) Uiso 1 1 d . . . . .
C19 C 0.80100(19) 0.91704(14) 0.51616(13) 0.0253(3) Uani 1 1 d . . . . .
H19 H 0.770(2) 1.002(2) 0.5621(18) 0.030(5) Uiso 1 1 d . . . . .
C20 C 0.68767(17) 0.86247(15) 0.52958(13) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.580(2) 0.908(2) 0.5884(19) 0.032(5) Uiso 1 1 d . . . . .
C21 C 0.73299(16) 0.73618(14) 0.45857(12) 0.0202(2) Uani 1 1 d . . . . .
H21 H 0.661(2) 0.693(2) 0.4700(18) 0.031(5) Uiso 1 1 d . . . . .
C22 C 0.4523(2) 0.85878(15) 0.12008(16) 0.0306(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.0291(12) . ?
Fe1 C5 2.0385(13) . ?
Fe1 C8 2.0455(15) . ?
Fe1 C6 2.0458(16) . ?
Fe1 C7 2.0473(16) . ?
Fe1 C10 2.0488(15) . ?
Fe1 C3 2.0495(13) . ?
Fe1 C1 2.0502(12) . ?
Fe1 C4 2.0511(13) . ?
Fe1 C9 2.0511(14) . ?
S1 O1 1.4239(10) . ?
S1 O2 1.4269(10) . ?
S1 N1 1.5807(10) . ?
S1 C22 1.8334(15) . ?
F1 C22 1.3234(19) . ?
F2 C22 1.3212(18) . ?
F3 C22 1.332(2) . ?
N1 C11 1.4731(15) . ?
N1 C12 1.4781(15) . ?
C1 C2 1.4393(16) . ?
C1 C5 1.4417(16) . ?
C1 C13 1.4737(16) . ?
C2 C3 1.4235(16) . ?
C2 C11 1.4938(16) . ?
C3 C4 1.4258(18) . ?
C3 H3 0.960(18) . ?
C4 C5 1.4286(18) . ?
C4 H4 0.942(18) . ?
C5 H5 0.971(18) . ?
C6 C7 1.414(3) . ?
C6 C10 1.422(3) . ?
C6 H6 0.94(2) . ?
C7 C8 1.422(2) . ?
C7 H7 0.93(2) . ?
C8 C9 1.411(2) . ?
C8 H8 0.97(2) . ?
C9 C10 1.425(2) . ?
C9 H9 0.96(2) . ?
C10 H10 0.93(3) . ?
C11 H11A 0.972(17) . ?
C11 H11B 0.913(19) . ?
C12 C13 1.5199(16) . ?
C12 H12A 0.916(18) . ?
C12 H12B 0.933(19) . ?
C13 C14 1.3501(17) . ?
C14 C16 1.4922(17) . ?
C14 C15 1.5148(17) . ?
C15 H15A 0.97(2) . ?
C15 H15B 1.00(2) . ?
C15 H15C 1.00(3) . ?
C16 C17 1.3963(18) . ?
C16 C21 1.3982(17) . ?
C17 C18 1.3918(19) . ?
C17 H17 0.983(18) . ?
C18 C19 1.387(2) . ?
C18 H18 0.94(2) . ?
C19 C20 1.386(2) . ?
C19 H19 0.93(2) . ?
C20 C21 1.3953(19) . ?
C20 H20 0.94(2) . ?
C21 H21 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C5 69.10(5) . . ?
C2 Fe1 C8 128.33(6) . . ?
C5 Fe1 C8 152.48(6) . . ?
C2 Fe1 C6 117.47(6) . . ?
C5 Fe1 C6 127.07(7) . . ?
C8 Fe1 C6 68.10(7) . . ?
C2 Fe1 C7 107.56(6) . . ?
C5 Fe1 C7 165.07(6) . . ?
C8 Fe1 C7 40.65(7) . . ?
C6 Fe1 C7 40.42(8) . . ?
C2 Fe1 C10 151.26(6) . . ?
C5 Fe1 C10 107.33(7) . . ?
C8 Fe1 C10 68.00(7) . . ?
C6 Fe1 C10 40.65(8) . . ?
C7 Fe1 C10 68.19(8) . . ?
C2 Fe1 C3 40.85(5) . . ?
C5 Fe1 C3 69.06(5) . . ?
C8 Fe1 C3 108.86(6) . . ?
C6 Fe1 C3 151.69(7) . . ?
C7 Fe1 C3 118.59(6) . . ?
C10 Fe1 C3 166.60(7) . . ?
C2 Fe1 C1 41.32(5) . . ?
C5 Fe1 C1 41.29(5) . . ?
C8 Fe1 C1 165.71(6) . . ?
C6 Fe1 C1 106.28(6) . . ?
C7 Fe1 C1 126.74(6) . . ?
C10 Fe1 C1 116.95(6) . . ?
C3 Fe1 C1 69.44(5) . . ?
C2 Fe1 C4 68.52(5) . . ?
C5 Fe1 C4 40.89(5) . . ?
C8 Fe1 C4 119.46(6) . . ?
C6 Fe1 C4 165.87(7) . . ?
C7 Fe1 C4 152.82(7) . . ?
C10 Fe1 C4 128.38(7) . . ?
C3 Fe1 C4 40.69(5) . . ?
C1 Fe1 C4 69.12(5) . . ?
C2 Fe1 C9 166.43(6) . . ?
C5 Fe1 C9 118.30(6) . . ?
C8 Fe1 C9 40.31(7) . . ?
C6 Fe1 C9 68.39(7) . . ?
C7 Fe1 C9 68.28(7) . . ?
C10 Fe1 C9 40.68(7) . . ?
C3 Fe1 C9 128.64(6) . . ?
C1 Fe1 C9 151.51(6) . . ?
C4 Fe1 C9 108.88(6) . . ?
O1 S1 O2 121.70(7) . . ?
O1 S1 N1 110.52(6) . . ?
O2 S1 N1 109.57(6) . . ?
O1 S1 C22 104.26(7) . . ?
O2 S1 C22 104.05(7) . . ?
N1 S1 C22 105.14(7) . . ?
C11 N1 C12 114.94(9) . . ?
C11 N1 S1 121.92(8) . . ?
C12 N1 S1 120.89(8) . . ?
C2 C1 C5 106.39(10) . . ?
C2 C1 C13 121.40(10) . . ?
C5 C1 C13 132.17(11) . . ?
C2 C1 Fe1 68.56(7) . . ?
C5 C1 Fe1 68.92(7) . . ?
C13 C1 Fe1 125.28(8) . . ?
C3 C2 C1 109.30(10) . . ?
C3 C2 C11 127.69(11) . . ?
C1 C2 C11 123.00(10) . . ?
C3 C2 Fe1 70.34(7) . . ?
C1 C2 Fe1 70.13(7) . . ?
C11 C2 Fe1 126.19(8) . . ?
C2 C3 C4 107.44(11) . . ?
C2 C3 Fe1 68.81(7) . . ?
C4 C3 Fe1 69.71(8) . . ?
C2 C3 H3 127.8(11) . . ?
C4 C3 H3 124.8(11) . . ?
Fe1 C3 H3 125.4(11) . . ?
C3 C4 C5 108.54(11) . . ?
C3 C4 Fe1 69.59(7) . . ?
C5 C4 Fe1 69.08(8) . . ?
C3 C4 H4 126.1(11) . . ?
C5 C4 H4 125.3(11) . . ?
Fe1 C4 H4 125.4(11) . . ?
C4 C5 C1 108.31(11) . . ?
C4 C5 Fe1 70.03(8) . . ?
C1 C5 Fe1 69.79(7) . . ?
C4 C5 H5 123.6(11) . . ?
C1 C5 H5 127.9(11) . . ?
Fe1 C5 H5 122.3(10) . . ?
C7 C6 C10 108.10(15) . . ?
C7 C6 Fe1 69.85(9) . . ?
C10 C6 Fe1 69.79(9) . . ?
C7 C6 H6 127.8(14) . . ?
C10 C6 H6 123.9(14) . . ?
Fe1 C6 H6 121.4(14) . . ?
C6 C7 C8 107.76(16) . . ?
C6 C7 Fe1 69.73(10) . . ?
C8 C7 Fe1 69.60(9) . . ?
C6 C7 H7 124.9(14) . . ?
C8 C7 H7 127.3(15) . . ?
Fe1 C7 H7 124.1(14) . . ?
C9 C8 C7 108.56(15) . . ?
C9 C8 Fe1 70.06(9) . . ?
C7 C8 Fe1 69.74(9) . . ?
C9 C8 H8 126.4(12) . . ?
C7 C8 H8 125.0(12) . . ?
Fe1 C8 H8 125.1(12) . . ?
C8 C9 C10 107.65(15) . . ?
C8 C9 Fe1 69.63(8) . . ?
C10 C9 Fe1 69.57(9) . . ?
C8 C9 H9 126.4(13) . . ?
C10 C9 H9 126.0(13) . . ?
Fe1 C9 H9 124.5(13) . . ?
C6 C10 C9 107.93(16) . . ?
C6 C10 Fe1 69.56(9) . . ?
C9 C10 Fe1 69.75(9) . . ?
C6 C10 H10 129.9(16) . . ?
C9 C10 H10 122.0(16) . . ?
Fe1 C10 H10 121.7(16) . . ?
N1 C11 C2 106.47(9) . . ?
N1 C11 H11A 110.5(10) . . ?
C2 C11 H11A 112.1(9) . . ?
N1 C11 H11B 109.3(11) . . ?
C2 C11 H11B 111.3(11) . . ?
H11A C11 H11B 107.2(15) . . ?
N1 C12 C13 112.09(10) . . ?
N1 C12 H12A 107.5(11) . . ?
C13 C12 H12A 112.3(11) . . ?
N1 C12 H12B 107.7(11) . . ?
C13 C12 H12B 108.5(11) . . ?
H12A C12 H12B 108.6(16) . . ?
C14 C13 C1 126.41(11) . . ?
C14 C13 C12 119.65(10) . . ?
C1 C13 C12 113.58(10) . . ?
C13 C14 C16 122.07(11) . . ?
C13 C14 C15 123.49(11) . . ?
C16 C14 C15 114.41(10) . . ?
C14 C15 H15A 107.7(12) . . ?
C14 C15 H15B 114.2(11) . . ?
H15A C15 H15B 109.5(16) . . ?
C14 C15 H15C 109.2(14) . . ?
H15A C15 H15C 110.0(18) . . ?
H15B C15 H15C 106.2(18) . . ?
C17 C16 C21 118.44(12) . . ?
C17 C16 C14 119.40(11) . . ?
C21 C16 C14 122.10(11) . . ?
C18 C17 C16 120.93(12) . . ?
C18 C17 H17 120.4(11) . . ?
C16 C17 H17 118.7(11) . . ?
C19 C18 C17 120.07(13) . . ?
C19 C18 H18 121.2(12) . . ?
C17 C18 H18 118.7(12) . . ?
C20 C19 C18 119.71(13) . . ?
C20 C19 H19 120.3(12) . . ?
C18 C19 H19 120.0(12) . . ?
C19 C20 C21 120.33(13) . . ?
C19 C20 H20 120.9(12) . . ?
C21 C20 H20 118.7(12) . . ?
C20 C21 C16 120.51(12) . . ?
C20 C21 H21 122.3(12) . . ?
C16 C21 H21 117.0(12) . . ?
F2 C22 F1 108.62(13) . . ?
F2 C22 F3 108.43(13) . . ?
F1 C22 F3 108.39(15) . . ?
F2 C22 S1 110.87(12) . . ?
F1 C22 S1 110.53(10) . . ?
F3 C22 S1 109.93(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C11 159.04(10) . . . . ?
O2 S1 N1 C11 22.28(12) . . . . ?
C22 S1 N1 C11 -89.01(11) . . . . ?
O1 S1 N1 C12 -38.89(11) . . . . ?
O2 S1 N1 C12 -175.65(10) . . . . ?
C22 S1 N1 C12 73.06(11) . . . . ?
C5 C1 C2 C3 -0.85(14) . . . . ?
C13 C1 C2 C3 -178.79(11) . . . . ?
Fe1 C1 C2 C3 -59.63(8) . . . . ?
C5 C1 C2 C11 179.71(11) . . . . ?
C13 C1 C2 C11 1.77(18) . . . . ?
Fe1 C1 C2 C11 120.93(11) . . . . ?
C5 C1 C2 Fe1 58.78(8) . . . . ?
C13 C1 C2 Fe1 -119.16(11) . . . . ?
C1 C2 C3 C4 0.27(14) . . . . ?
C11 C2 C3 C4 179.68(12) . . . . ?
Fe1 C2 C3 C4 -59.23(9) . . . . ?
C1 C2 C3 Fe1 59.50(8) . . . . ?
C11 C2 C3 Fe1 -121.09(12) . . . . ?
C2 C3 C4 C5 0.44(15) . . . . ?
Fe1 C3 C4 C5 -58.22(10) . . . . ?
C2 C3 C4 Fe1 58.66(8) . . . . ?
C3 C4 C5 C1 -0.97(15) . . . . ?
Fe1 C4 C5 C1 -59.51(9) . . . . ?
C3 C4 C5 Fe1 58.54(9) . . . . ?
C2 C1 C5 C4 1.11(14) . . . . ?
C13 C1 C5 C4 178.74(13) . . . . ?
Fe1 C1 C5 C4 59.66(9) . . . . ?
C2 C1 C5 Fe1 -58.55(8) . . . . ?
C13 C1 C5 Fe1 119.08(14) . . . . ?
C10 C6 C7 C8 -0.09(17) . . . . ?
Fe1 C6 C7 C8 59.44(10) . . . . ?
C10 C6 C7 Fe1 -59.53(11) . . . . ?
C6 C7 C8 C9 -0.01(17) . . . . ?
Fe1 C7 C8 C9 59.51(11) . . . . ?
C6 C7 C8 Fe1 -59.52(10) . . . . ?
C7 C8 C9 C10 0.10(17) . . . . ?
Fe1 C8 C9 C10 59.42(11) . . . . ?
C7 C8 C9 Fe1 -59.32(10) . . . . ?
C7 C6 C10 C9 0.16(18) . . . . ?
Fe1 C6 C10 C9 -59.41(11) . . . . ?
C7 C6 C10 Fe1 59.57(11) . . . . ?
C8 C9 C10 C6 -0.16(18) . . . . ?
Fe1 C9 C10 C6 59.29(11) . . . . ?
C8 C9 C10 Fe1 -59.45(11) . . . . ?
C12 N1 C11 C2 56.05(13) . . . . ?
S1 N1 C11 C2 -140.89(9) . . . . ?
C3 C2 C11 N1 154.57(12) . . . . ?
C1 C2 C11 N1 -26.10(15) . . . . ?
Fe1 C2 C11 N1 62.36(13) . . . . ?
C11 N1 C12 C13 -61.86(13) . . . . ?
S1 N1 C12 C13 134.89(9) . . . . ?
C2 C1 C13 C14 -176.96(12) . . . . ?
C5 C1 C13 C14 5.7(2) . . . . ?
Fe1 C1 C13 C14 98.37(14) . . . . ?
C2 C1 C13 C12 -4.03(16) . . . . ?
C5 C1 C13 C12 178.64(13) . . . . ?
Fe1 C1 C13 C12 -88.71(12) . . . . ?
N1 C12 C13 C14 -154.89(11) . . . . ?
N1 C12 C13 C1 31.66(14) . . . . ?
C1 C13 C14 C16 179.40(11) . . . . ?
C12 C13 C14 C16 6.87(18) . . . . ?
C1 C13 C14 C15 1.3(2) . . . . ?
C12 C13 C14 C15 -171.24(12) . . . . ?
C13 C14 C16 C17 -119.96(14) . . . . ?
C15 C14 C16 C17 58.31(16) . . . . ?
C13 C14 C16 C21 63.14(17) . . . . ?
C15 C14 C16 C21 -118.59(14) . . . . ?
C21 C16 C17 C18 -0.83(19) . . . . ?
C14 C16 C17 C18 -177.84(12) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 C16 -0.5(2) . . . . ?
C17 C16 C21 C20 0.90(19) . . . . ?
C14 C16 C21 C20 177.82(12) . . . . ?
O1 S1 C22 F2 -70.86(12) . . . . ?
O2 S1 C22 F2 57.64(13) . . . . ?
N1 S1 C22 F2 172.82(11) . . . . ?
O1 S1 C22 F1 49.65(13) . . . . ?
O2 S1 C22 F1 178.15(11) . . . . ?
N1 S1 C22 F1 -66.67(13) . . . . ?
O1 S1 C22 F3 169.27(11) . . . . ?
O2 S1 C22 F3 -62.23(12) . . . . ?
N1 S1 C22 F3 52.95(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11B O2 0.913(19) 2.421(18) 2.8828(15) 111.4(13) . yes
C11 H11B O2 0.913(19) 2.496(19) 3.2966(16) 146.6(15) 2_665 yes
C12 H12A O1 0.916(18) 2.513(18) 2.9685(16) 111.2(13) . yes

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a_Rp
_audit_block_doi                 10.5517/ccdc.csd.cc2jsv5c
_database_code_depnum_ccdc_archive 'CCDC 2347573'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-zm3t1 2024
loop_
_audit_author_name
_audit_author_address
'Raushan Kumar Jha Saravanan Raju Devendra Parganiha Sangit Kumar'
;IISER Bhopal
India
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 F3 Fe N O2 S'
_chemical_formula_sum            'C27 H22 F3 Fe N O2 S'
_chemical_formula_weight         537.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5665(14)
_cell_length_b                   9.8290(17)
_cell_length_c                   25.415(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2389.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    303.0
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1219 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.9332.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61789
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.584
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      303.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5450
_reflns_number_total             6674
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.1713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C23(H23), C8(H8), C27(H27), C17(H17), C18(H18),
 C24(H24), C20(H20), C9(H9), C25(H25), C6(H6), C21(H21), C10(H10), C19(H19),
 C26(H26), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24964(4) 0.51718(4) 0.61668(2) 0.04785(12) Uani 1 1 d . . . . .
S1 S 0.69827(8) 0.43511(8) 0.55009(4) 0.0556(2) Uani 1 1 d . . . . .
F1 F 0.8651(2) 0.5877(3) 0.49511(10) 0.0812(7) Uani 1 1 d . . . . .
N1 N 0.5813(2) 0.5489(3) 0.54795(11) 0.0502(6) Uani 1 1 d . . . . .
O2 O 0.7908(3) 0.4594(3) 0.59248(11) 0.0769(7) Uani 1 1 d . . . . .
C11 C 0.5004(3) 0.7366(3) 0.60458(11) 0.0406(6) Uani 1 1 d . . . . .
O1 O 0.6372(3) 0.3056(2) 0.54038(15) 0.0870(9) Uani 1 1 d . . . . .
F2 F 0.7271(3) 0.4666(3) 0.44882(10) 0.0992(8) Uani 1 1 d . . . . .
F3 F 0.9045(3) 0.3751(3) 0.48697(15) 0.1142(11) Uani 1 1 d . . . . .
C12 C 0.6094(3) 0.6892(3) 0.56530(13) 0.0492(7) Uani 1 1 d . . . . .
H12A H 0.609063 0.749378 0.535033 0.059 Uiso 1 1 calc R U . . .
H12B H 0.701313 0.693614 0.581341 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3593(3) 0.6860(3) 0.59251(12) 0.0427(6) Uani 1 1 d . . . . .
C15 C 0.5362(3) 0.8236(3) 0.64260(11) 0.0429(6) Uani 1 1 d . . . . .
C5 C 0.3362(3) 0.5917(3) 0.54983(13) 0.0473(7) Uani 1 1 d . . . . .
C22 C 0.4388(3) 0.8700(3) 0.68464(12) 0.0460(6) Uani 1 1 d . . . . .
C2 C 0.2235(3) 0.7226(3) 0.61179(13) 0.0483(7) Uani 1 1 d . . . . .
H2 H 0.205870 0.781291 0.639729 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4511(3) 0.5320(4) 0.51772(13) 0.0539(7) Uani 1 1 d . . . . .
H13A H 0.433402 0.436268 0.511175 0.065 Uiso 1 1 calc R U . . .
H13B H 0.458128 0.578454 0.484157 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6802(3) 0.8847(3) 0.64514(12) 0.0443(6) Uani 1 1 d . . . . .
C3 C 0.1217(3) 0.6558(4) 0.58171(15) 0.0581(9) Uani 1 1 d . . . . .
H3 H 0.025524 0.663566 0.586150 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1897(3) 0.5740(4) 0.54330(14) 0.0567(8) Uani 1 1 d . . . . .
H4 H 0.146211 0.519035 0.518419 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4016(4) 0.7822(4) 0.72467(14) 0.0617(9) Uani 1 1 d . . . . .
H23 H 0.436832 0.694070 0.725349 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1256(5) 0.3936(5) 0.6616(2) 0.0876(15) Uani 1 1 d . . . . .
H8 H 0.029237 0.400503 0.665694 0.105 Uiso 1 1 calc R U . . .
C27 C 0.3851(4) 1.0006(4) 0.68472(14) 0.0622(8) Uani 1 1 d . . . . .
H27 H 0.410529 1.060853 0.658190 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7832(4) 0.8281(4) 0.67534(15) 0.0652(9) Uani 1 1 d . . . . .
H17 H 0.765239 0.749028 0.694255 0.078 Uiso 1 1 calc R U . . .
C18 C 0.9154(4) 0.8882(5) 0.67796(17) 0.0765(12) Uani 1 1 d . . . . .
H18 H 0.984848 0.848291 0.698358 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3106(5) 0.8265(5) 0.76419(15) 0.0761(11) Uani 1 1 d . . . . .
H24 H 0.286460 0.767869 0.791441 0.091 Uiso 1 1 calc R U . . .
C20 C 0.8423(4) 1.0615(4) 0.6204(2) 0.0785(11) Uani 1 1 d . . . . .
H20 H 0.861575 1.139920 0.601265 0.094 Uiso 1 1 calc R U . . .
C9 C 0.1939(5) 0.3182(4) 0.6238(2) 0.0837(13) Uani 1 1 d . . . . .
H9 H 0.150978 0.265810 0.597947 0.100 Uiso 1 1 calc R U . . .
C25 C 0.2568(4) 0.9556(5) 0.76303(16) 0.0781(11) Uani 1 1 d . . . . .
H25 H 0.194783 0.983729 0.789048 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3583(5) 0.4195(5) 0.6738(2) 0.0892(15) Uani 1 1 d . . . . .
H6 H 0.443931 0.446563 0.687583 0.107 Uiso 1 1 calc R U . . .
C14 C 0.8052(4) 0.4675(4) 0.49160(16) 0.0671(9) Uani 1 1 d . . . . .
C21 C 0.7107(4) 1.0030(3) 0.61765(16) 0.0647(8) Uani 1 1 d . . . . .
H21 H 0.641932 1.043488 0.597086 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3393(5) 0.3333(4) 0.6306(2) 0.0840(15) Uani 1 1 d . . . . .
H10 H 0.409089 0.293540 0.610349 0.101 Uiso 1 1 calc R U . . .
C19 C 0.9434(4) 1.0044(5) 0.65104(17) 0.0763(12) Uani 1 1 d . . . . .
H19 H 1.031122 1.044819 0.653495 0.092 Uiso 1 1 calc R U . . .
C26 C 0.2939(4) 1.0429(5) 0.72385(17) 0.0756(11) Uani 1 1 d . . . . .
H26 H 0.258063 1.130815 0.723322 0.091 Uiso 1 1 calc R U . . .
C7 C 0.2265(6) 0.4582(5) 0.69271(18) 0.0924(15) Uani 1 1 d . . . . .
H7 H 0.209264 0.516214 0.720863 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.057(3) . ?
Fe1 C5 2.027(3) . ?
Fe1 C2 2.039(3) . ?
Fe1 C3 2.036(3) . ?
Fe1 C4 2.030(4) . ?
Fe1 C8 2.046(4) . ?
Fe1 C9 2.035(4) . ?
Fe1 C6 2.027(4) . ?
Fe1 C10 2.032(4) . ?
Fe1 C7 2.029(4) . ?
S1 N1 1.583(3) . ?
S1 O2 1.415(3) . ?
S1 O1 1.422(3) . ?
S1 C14 1.832(4) . ?
F1 C14 1.317(5) . ?
N1 C12 1.473(4) . ?
N1 C13 1.473(4) . ?
C11 C12 1.517(4) . ?
C11 C1 1.471(4) . ?
C11 C15 1.335(4) . ?
F2 C14 1.319(5) . ?
F3 C14 1.319(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 C5 1.444(4) . ?
C1 C2 1.435(4) . ?
C15 C22 1.489(4) . ?
C15 C16 1.505(4) . ?
C5 C13 1.490(4) . ?
C5 C4 1.423(4) . ?
C22 C23 1.380(5) . ?
C22 C27 1.382(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C17 1.368(5) . ?
C16 C21 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(5) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.398(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(7) . ?
C8 C7 1.400(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(5) . ?
C20 C19 1.363(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.361(6) . ?
C6 H6 0.9300 . ?
C6 C10 1.397(7) . ?
C6 C7 1.402(7) . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C1 41.39(12) . . ?
C5 Fe1 C2 68.97(12) . . ?
C5 Fe1 C3 68.78(13) . . ?
C5 Fe1 C4 41.05(12) . . ?
C5 Fe1 C8 156.78(19) . . ?
C5 Fe1 C9 121.91(18) . . ?
C5 Fe1 C10 107.17(16) . . ?
C5 Fe1 C7 161.04(19) . . ?
C2 Fe1 C1 41.01(11) . . ?
C2 Fe1 C8 123.43(17) . . ?
C3 Fe1 C1 68.69(12) . . ?
C3 Fe1 C2 40.26(13) . . ?
C3 Fe1 C8 106.97(18) . . ?
C4 Fe1 C1 69.37(13) . . ?
C4 Fe1 C2 68.69(14) . . ?
C4 Fe1 C3 40.94(14) . . ?
C4 Fe1 C8 120.80(19) . . ?
C4 Fe1 C9 105.78(19) . . ?
C4 Fe1 C10 121.6(2) . . ?
C8 Fe1 C1 160.27(18) . . ?
C9 Fe1 C1 159.27(17) . . ?
C9 Fe1 C2 157.70(16) . . ?
C9 Fe1 C3 121.61(18) . . ?
C9 Fe1 C8 39.47(19) . . ?
C6 Fe1 C1 109.53(16) . . ?
C6 Fe1 C5 124.16(18) . . ?
C6 Fe1 C2 125.16(19) . . ?
C6 Fe1 C3 159.7(2) . . ?
C6 Fe1 C4 158.9(2) . . ?
C6 Fe1 C8 67.5(2) . . ?
C6 Fe1 C9 67.4(2) . . ?
C6 Fe1 C10 40.3(2) . . ?
C6 Fe1 C7 40.4(2) . . ?
C10 Fe1 C1 123.67(15) . . ?
C10 Fe1 C2 160.67(17) . . ?
C10 Fe1 C3 157.7(2) . . ?
C10 Fe1 C8 67.63(19) . . ?
C10 Fe1 C9 40.56(19) . . ?
C7 Fe1 C1 124.79(18) . . ?
C7 Fe1 C2 109.14(17) . . ?
C7 Fe1 C3 122.78(19) . . ?
C7 Fe1 C4 157.3(2) . . ?
C7 Fe1 C8 40.2(2) . . ?
C7 Fe1 C9 67.2(2) . . ?
C7 Fe1 C10 68.0(2) . . ?
N1 S1 C14 104.13(17) . . ?
O2 S1 N1 110.42(16) . . ?
O2 S1 O1 122.7(2) . . ?
O2 S1 C14 103.83(17) . . ?
O1 S1 N1 109.65(16) . . ?
O1 S1 C14 104.1(2) . . ?
C12 N1 S1 121.5(2) . . ?
C12 N1 C13 114.6(3) . . ?
C13 N1 S1 122.4(2) . . ?
C1 C11 C12 113.0(2) . . ?
C15 C11 C12 119.8(2) . . ?
C15 C11 C1 127.1(3) . . ?
N1 C12 C11 111.0(2) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C1 Fe1 132.7(2) . . ?
C5 C1 Fe1 68.19(17) . . ?
C5 C1 C11 120.9(3) . . ?
C2 C1 Fe1 68.81(16) . . ?
C2 C1 C11 132.5(3) . . ?
C2 C1 C5 106.2(2) . . ?
C11 C15 C22 123.7(3) . . ?
C11 C15 C16 121.4(3) . . ?
C22 C15 C16 114.8(2) . . ?
C1 C5 Fe1 70.41(18) . . ?
C1 C5 C13 123.5(2) . . ?
C13 C5 Fe1 128.2(2) . . ?
C4 C5 Fe1 69.6(2) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C13 128.0(3) . . ?
C23 C22 C15 119.9(3) . . ?
C23 C22 C27 118.9(3) . . ?
C27 C22 C15 121.2(3) . . ?
Fe1 C2 H2 126.1 . . ?
C1 C2 Fe1 70.18(16) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Fe1 69.75(19) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 H2 125.5 . . ?
N1 C13 C5 107.1(2) . . ?
N1 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
C5 C13 H13A 110.3 . . ?
C5 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 C21 118.2(3) . . ?
C21 C16 C15 120.4(3) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.99(18) . . ?
C2 C3 H3 125.6 . . ?
C2 C3 C4 108.8(3) . . ?
C4 C3 Fe1 69.3(2) . . ?
C4 C3 H3 125.6 . . ?
Fe1 C4 H4 126.2 . . ?
C5 C4 Fe1 69.4(2) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 Fe1 69.8(2) . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 H4 126.2 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
Fe1 C8 H8 126.5 . . ?
C9 C8 Fe1 69.9(2) . . ?
C9 C8 H8 126.0 . . ?
C9 C8 C7 108.1(4) . . ?
C7 C8 Fe1 69.3(2) . . ?
C7 C8 H8 126.0 . . ?
C22 C27 H27 119.6 . . ?
C22 C27 C26 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
Fe1 C9 H9 125.8 . . ?
C8 C9 Fe1 70.7(2) . . ?
C8 C9 H9 125.5 . . ?
C8 C9 C10 109.0(5) . . ?
C10 C9 Fe1 69.6(2) . . ?
C10 C9 H9 125.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
Fe1 C6 H6 125.9 . . ?
C10 C6 Fe1 70.0(3) . . ?
C10 C6 H6 125.8 . . ?
C10 C6 C7 108.4(4) . . ?
C7 C6 Fe1 69.9(3) . . ?
C7 C6 H6 125.8 . . ?
F1 C14 S1 110.1(3) . . ?
F1 C14 F2 108.0(4) . . ?
F1 C14 F3 108.1(3) . . ?
F2 C14 S1 110.6(2) . . ?
F2 C14 F3 109.2(3) . . ?
F3 C14 S1 110.8(3) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
Fe1 C10 H10 125.5 . . ?
C9 C10 Fe1 69.9(3) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 Fe1 69.7(3) . . ?
C6 C10 C9 106.8(5) . . ?
C6 C10 H10 126.6 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
Fe1 C7 H7 125.2 . . ?
C8 C7 Fe1 70.5(3) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 Fe1 69.7(3) . . ?
C6 C7 H7 126.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C5 C13 -123.5(3) . . . . ?
Fe1 C1 C5 C4 59.4(3) . . . . ?
Fe1 C1 C2 C3 -59.1(2) . . . . ?
Fe1 C5 C13 N1 -72.0(3) . . . . ?
Fe1 C5 C4 C3 59.5(3) . . . . ?
Fe1 C2 C3 C4 -58.6(3) . . . . ?
Fe1 C3 C4 C5 -59.3(3) . . . . ?
Fe1 C8 C9 C10 59.2(3) . . . . ?
Fe1 C8 C7 C6 -60.1(3) . . . . ?
Fe1 C9 C10 C6 60.2(3) . . . . ?
Fe1 C6 C10 C9 -60.3(3) . . . . ?
Fe1 C6 C7 C8 60.6(3) . . . . ?
S1 N1 C12 C11 -128.2(2) . . . . ?
S1 N1 C13 C5 140.6(2) . . . . ?
N1 S1 C14 F1 63.4(3) . . . . ?
N1 S1 C14 F2 -55.9(3) . . . . ?
N1 S1 C14 F3 -177.1(3) . . . . ?
O2 S1 N1 C12 31.3(3) . . . . ?
O2 S1 N1 C13 -163.5(3) . . . . ?
O2 S1 C14 F1 -52.3(3) . . . . ?
O2 S1 C14 F2 -171.5(3) . . . . ?
O2 S1 C14 F3 67.3(3) . . . . ?
C11 C1 C5 Fe1 127.7(3) . . . . ?
C11 C1 C5 C13 4.3(5) . . . . ?
C11 C1 C5 C4 -172.9(3) . . . . ?
C11 C1 C2 Fe1 -129.2(3) . . . . ?
C11 C1 C2 C3 171.7(3) . . . . ?
C11 C15 C22 C23 73.0(4) . . . . ?
C11 C15 C22 C27 -107.5(4) . . . . ?
C11 C15 C16 C17 -94.5(4) . . . . ?
C11 C15 C16 C21 87.1(4) . . . . ?
O1 S1 N1 C12 169.5(3) . . . . ?
O1 S1 N1 C13 -25.3(3) . . . . ?
O1 S1 C14 F1 178.3(3) . . . . ?
O1 S1 C14 F2 59.0(3) . . . . ?
O1 S1 C14 F3 -62.2(3) . . . . ?
C12 N1 C13 C5 -53.2(4) . . . . ?
C12 C11 C1 Fe1 93.0(3) . . . . ?
C12 C11 C1 C5 5.1(4) . . . . ?
C12 C11 C1 C2 -166.7(3) . . . . ?
C12 C11 C15 C22 -176.5(3) . . . . ?
C12 C11 C15 C16 4.6(4) . . . . ?
C1 C11 C12 N1 -37.0(3) . . . . ?
C1 C11 C15 C22 9.0(5) . . . . ?
C1 C11 C15 C16 -169.8(3) . . . . ?
C1 C5 C13 N1 18.5(4) . . . . ?
C1 C5 C4 Fe1 -59.9(2) . . . . ?
C1 C5 C4 C3 -0.4(4) . . . . ?
C1 C2 C3 Fe1 59.4(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C15 C11 C12 N1 147.8(3) . . . . ?
C15 C11 C1 Fe1 -92.2(4) . . . . ?
C15 C11 C1 C5 179.8(3) . . . . ?
C15 C11 C1 C2 8.0(5) . . . . ?
C15 C22 C23 C24 179.7(3) . . . . ?
C15 C22 C27 C26 179.7(3) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C15 C16 C21 C20 178.9(4) . . . . ?
C5 C1 C2 Fe1 58.1(2) . . . . ?
C5 C1 C2 C3 -1.0(3) . . . . ?
C22 C15 C16 C17 86.5(4) . . . . ?
C22 C15 C16 C21 -91.8(4) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C22 C27 C26 C25 0.4(6) . . . . ?
C2 C1 C5 Fe1 -58.5(2) . . . . ?
C2 C1 C5 C13 178.0(3) . . . . ?
C2 C1 C5 C4 0.8(4) . . . . ?
C2 C3 C4 Fe1 59.0(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C13 N1 C12 C11 65.5(3) . . . . ?
C13 C5 C4 Fe1 123.1(4) . . . . ?
C13 C5 C4 C3 -177.3(3) . . . . ?
C16 C15 C22 C23 -108.1(3) . . . . ?
C16 C15 C22 C27 71.4(4) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C4 C5 C13 N1 -164.9(3) . . . . ?
C23 C22 C27 C26 -0.8(5) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C8 C9 C10 Fe1 -59.9(3) . . . . ?
C8 C9 C10 C6 0.3(6) . . . . ?
C27 C22 C23 C24 0.2(5) . . . . ?
C17 C16 C21 C20 0.5(5) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C9 C8 C7 Fe1 59.3(3) . . . . ?
C9 C8 C7 C6 -0.8(5) . . . . ?
C14 S1 N1 C12 -79.6(3) . . . . ?
C14 S1 N1 C13 85.6(3) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
C21 C20 C19 C18 1.4(7) . . . . ?
C10 C6 C7 Fe1 -59.6(3) . . . . ?
C10 C6 C7 C8 1.0(5) . . . . ?
C19 C20 C21 C16 -1.1(6) . . . . ?
C7 C8 C9 Fe1 -58.9(3) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C7 C6 C10 Fe1 59.5(3) . . . . ?
C7 C6 C10 C9 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
